1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid

C25H21ClF3NO4S — CID 127053243

IUPAC1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC2)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H21ClF3NO4S/c1-16-13-18(24(11-12-24)23(31)32)7-10-22(16)17-5-8-20(9-6-17)30(15-25(27,28)29)35(33,34)21-4-2-3-19(26)14-21/h2-10,13-14H,11-12,15H2,1H3,(H,31,32)
InChIKeyABOKITDWIKCJJP-UHFFFAOYSA-N
MW523.96 g/mol
LogP6.19
Rot. Bonds7

About 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 127053243) has the molecular formula C25H21ClF3NO4S and a molecular weight of 523.96 g/mol. Its IUPAC name is 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID127053243
Molecular FormulaC25H21ClF3NO4S
Molecular Weight523.96 g/mol
Exact Mass523.08
IUPAC Name1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC2)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H21ClF3NO4S/c1-16-13-18(24(11-12-24)23(31)32)7-10-22(16)17-5-8-20(9-6-17)30(15-25(27,28)29)35(33,34)21-4-2-3-19(26)14-21/h2-10,13-14H,11-12,15H2,1H3,(H,31,32)
InChIKeyABOKITDWIKCJJP-UHFFFAOYSA-N
XLogP6.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid (CID 127053243) is 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CC2)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ABOKITDWIKCJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO4S/c1-16-13-18(24(11-12-24)23(31)32)7-10-22(16)17-5-8-20(9-6-17)30(15-25(27,28)29)35(33,34)21-4-2-3-19(26)14-21/h2-10,13-14H,11-12,15H2,1H3,(H,31,32).
What are the key properties of 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 523.96 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 127053243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).